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NCID-ZINC03637251

 MMsINC code: MMs02380900
Type: Neutral
Formula: C19H20O5
SMILES:   O1CC(Cc2ccc(OC)cc2)C(=O)c2c1cc(OC)cc2OC
InChI:   InChI=1/C19H20O5/c1-21-14-6-4-12(5-7-14)8-13-11-24-17-10-15(22-2)9-16(23-3)18(17)19(13)20/h4-7,9-10,13H,8,11H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -3.626  SlogP: 3.14637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762373  Sterimol/B1: 2.12539  Sterimol/B2: 2.56423  Sterimol/B3: 4.11106
  Sterimol/B4: 8.68575  Sterimol/L: 15.6668 
 
 Surface and Volume Properties
  Accessible surface: 574.435  Positive charged surface: 441.677  Negative charged surface: 132.758  Volume: 314.5
  Hydrophobic surface: 520.936  Hydrophilic surface: 53.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.